1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

C27H31N3O8S — CID 146304232

About 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid

1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (PubChem CID 146304232) has the molecular formula C27H31N3O8S and a molecular weight of 557.63 g/mol. Its IUPAC name is 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

• Compound Name: 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• PubChem CID: 146304232
• Molecular Formula: C27H31N3O8S
• Molecular Weight: 557.63 g/mol
• Exact Mass: 557.18
• IUPAC Name: 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid
• SMILES: CNC(=O)c1sc2c(c1C)c(=O)n(C1(C(=O)O)CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC
• InChI: InChI=1S/C27H31N3O8S/c1-15-20-23(32)30(27(10-11-27)25(33)34)26(35)29(24(20)39-21(15)22(31)28-2)14-19(38-16-8-12-37-13-9-16)17-6-4-5-7-18(17)36-3/h4-7,16,19H,8-14H2,1-3H3,(H,28,31)(H,33,34)/t19-/m0/s1
• InChIKey: CRAMUJHPKWSHGI-IBGZPJMESA-N
• XLogP: 2.41
• TPSA: 138.09 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 10
• Rotatable Bonds: 9
• Heavy Atoms: 39
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	557.63
LogP ≤ 5	2.41
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	10

Frequently Asked Questions

What is the IUPAC name of 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The IUPAC name of 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid (CID 146304232) is 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid.

What is the SMILES notation for 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The canonical SMILES for 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is CNC(=O)c1sc2c(c1C)c(=O)n(C1(C(=O)O)CC1)c(=O)n2C[C@H](OC1CCOCC1)c1ccccc1OC.

What is the InChIKey of 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

The InChIKey is CRAMUJHPKWSHGI-IBGZPJMESA-N. The full InChI is InChI=1S/C27H31N3O8S/c1-15-20-23(32)30(27(10-11-27)25(33)34)26(35)29(24(20)39-21(15)22(31)28-2)14-19(38-16-8-12-37-13-9-16)17-6-4-5-7-18(17)36-3/h4-7,16,19H,8-14H2,1-3H3,(H,28,31)(H,33,34)/t19-/m0/s1.

What are the key properties of 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid?

1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid has a molecular weight of 557.63 g/mol, XLogP of 2.41, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[1-[(2R)-2-(2-methoxyphenyl)-2-(oxan-4-yloxy)ethyl]-5-methyl-6-(methylcarbamoyl)-2,4-dioxothieno[2,3-d]pyrimidin-3-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 146304232), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).